A PARITY FUNCTION FOR STUDYING THE MOLECULAR ELECTRONIC-STRUCTURE

Sections through the molecular Wigner function with zero momentum vari able are shown to provide important information about the off-diagonal regions of the spinless one-particle reduced density matrix. Since th ese regions are characteristic for the bonding situation in molecules, the sections are qualitatively even more affected by the presence of chemical bonds than a complementary projection, the reciprocal form fa ctor. In this paper we discuss, on the grounds of a variety of example s, how this rather simple function may aid the understanding of the ch emical bond on a one-particle level. (C) 1996 American Institute of Ph ysics.